2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide

C12H19N3O4S — CID 115302908

IUPAC2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
SMILESCNCC(C)CNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-9(7-13-3)8-14-20(18,19)12-10(2)5-4-6-11(12)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyAQYZKIDFIAUANL-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.04
Rot. Bonds7

About 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide

2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide (PubChem CID 115302908) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
PubChem CID115302908
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
SMILESCNCC(C)CNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-9(7-13-3)8-14-20(18,19)12-10(2)5-4-6-11(12)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyAQYZKIDFIAUANL-UHFFFAOYSA-N
XLogP1.04
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide
CID 47034860
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide (CID 115302908) is 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide is CNCC(C)CNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide?
The InChIKey is AQYZKIDFIAUANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(7-13-3)8-14-20(18,19)12-10(2)5-4-6-11(12)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3.
What are the key properties of 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide?
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide is sourced from PubChem (CID 115302908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).